3-(2-methoxyphenyl)-3-methylpentan-1-amine

• ChemBase ID: 312122
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: c1(C(CCN)(CC)C)c(OC)cccc1
• Canonical SMILES: NCCC(c1ccccc1OC)(CC)C
• InChI: InChI=1S/C13H21NO/c1-4-13(2,9-10-14)11-7-5-6-8-12(11)15-3/h5-8H,4,9-10,14H2,1-3H3
• InChIKey: MEAPSHHXCPRNDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-3-methylpentan-1-amine
• IUPAC Traditional name: 3-(2-methoxyphenyl)-3-methylpentan-1-amine
• Synonyms: 3-(2-methoxyphenyl)-3-methyl-1-pentanamine

Database IDs

• CAS Number: 886685-28-5
• MDL Number: MFCD07065418

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.31328893
• LogD (pH = 7.4): 0.2202287
• Log P: 2.7062078
• Molar Refractivity: 63.9753 cm^3
• Polarizability: 25.374876 Å^3
• Polar Surface Area: 35.25 Å^2